[gmx-developers] [gmx-users] Wrong Nose-Hoover integrator

Berk Hess hessb at mpip-mainz.mpg.de
Tue Mar 29 13:58:55 CEST 2005


Apparently I cut some other link before pasting...
Sorry, here is the correct link:

Also I should slightly rephrase my integration scheme statement.
The proper solution is Velocity Verlet, as you would have reversible
Nose Hoover integration using the temperature at the full time-step.
This probably requires an extra communication step in parallel.


More information about the gromacs.org_gmx-developers mailing list